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ChemSpider 2D Image | 2-Methyl-4-penten-1-ol | C6H12O

2-Methyl-4-penten-1-ol

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID465459

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methyl-4-penten-1-ol [ACD/IUPAC Name]
2-Methyl-4-penten-1-ol [German] [ACD/IUPAC Name]
2-Méthyl-4-pentén-1-ol [French] [ACD/IUPAC Name]
2-Methylpent-4-en-1-ol
4-Penten-1-ol, 2-methyl- [ACD/Index Name]
(R)-2-Methyl-4-penten-1-ol
5673-98-3 [RN]
MFCD19300650

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      786 (estimated with error: 41) NIST Spectra mainlib_61227
    • Retention Index (Normal Alkane):

      1375 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 190 C; End time: 20 min; Start time: 2 min; CAS no: 5673983; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Xue, C.; Ye, M.; Li, Z.; Cai, Y.; Tan, L.; Lin, H.; Sakaguchi, M., Changes in the volatile compounds of Yellowtail (Seriola aureovitata) during refrigerated storage, Asian Fisheries Sciences, 13, 2000, 263-270.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 140.1±9.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.0±6.0 kJ/mol
Flash Point: 48.6±8.6 °C
Index of Refraction: 1.429
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 146.13
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.42
ACD/KOC (pH 7.4): 146.13
Polar Surface Area: 20 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 120.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.584e+004
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12130 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-005  atm-m3/mole
   Group Method:   7.39E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -3.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6424
   Biowin6 (MITI Non-Linear Model):   0.8179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5548
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  224 Pa (1.68 mm Hg)
  Log Koa (Koawin est  ): 4.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-008 
       Octanol/air (Koa) model:  1.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-007 
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7120 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.542 (BCF = 3.485)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.75  hours   (1.906 days)
    Half-Life from Model Lake :        583  hours   (24.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.777           5.59         1000       
   Water     37.1            360          1000       
   Soil      62              720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 367 hr




                    

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